1-[(2-methoxyphenyl)methyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole

• ChemBase ID: 677974
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1Cn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H21N5O/c1-24-17-6-3-2-5-14(17)13-22-10-8-20-18(22)16-11-15-12-19-7-4-9-23(15)21-16/h2-3,5-6,8,10-11,19H,4,7,9,12-13H2,1H3
• InChIKey: QHMMXPBVYSHOFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methoxyphenyl)methyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-[(2-methoxyphenyl)methyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• Synonyms: 2-[1-(2-methoxybenzyl)-1H-imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2297758
• LogD (pH = 7.4): 0.40132248
• Log P: 1.8505191
• Molar Refractivity: 114.6402 cm^3
• Polarizability: 36.182827 Å^3
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.47
• LOG S: -0.95
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 4